3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C21H27N5O3S — CID 134540533

IUPAC3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)c1nsc(CN2CN(c3ccccc3)C3(CCN(C(=O)O)CC3)C2=O)n1
InChIInChI=1S/C21H27N5O3S/c1-20(2,3)17-22-16(30-23-17)13-25-14-26(15-7-5-4-6-8-15)21(18(25)27)9-11-24(12-10-21)19(28)29/h4-8H,9-14H2,1-3H3,(H,28,29)
InChIKeyMOIVSPAELUTKGM-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.15
Rot. Bonds3

About 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 134540533) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID134540533
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)c1nsc(CN2CN(c3ccccc3)C3(CCN(C(=O)O)CC3)C2=O)n1
InChIInChI=1S/C21H27N5O3S/c1-20(2,3)17-22-16(30-23-17)13-25-14-26(15-7-5-4-6-8-15)21(18(25)27)9-11-24(12-10-21)19(28)29/h4-8H,9-14H2,1-3H3,(H,28,29)
InChIKeyMOIVSPAELUTKGM-UHFFFAOYSA-N
XLogP3.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 134540533) is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)c1nsc(CN2CN(c3ccccc3)C3(CCN(C(=O)O)CC3)C2=O)n1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is MOIVSPAELUTKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-20(2,3)17-22-16(30-23-17)13-25-14-26(15-7-5-4-6-8-15)21(18(25)27)9-11-24(12-10-21)19(28)29/h4-8H,9-14H2,1-3H3,(H,28,29).
What are the key properties of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 429.55 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 134540533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).